N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide

C₂₅H₂₅F₄N₉O₃ — CID 159858370

About N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 159858370) has the molecular formula C₂₅H₂₅F₄N₉O₃ and a molecular weight of 575.53 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 159858370
• Molecular Formula: C₂₅H₂₅F₄N₉O₃
• Molecular Weight: 575.53 g/mol
• Exact Mass: 575.20
• IUPAC Name: N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4ccccn4)nn3)nn2)c1
• InChI: InChI=1S/C25H25F4N9O3/c1-25(28,29)41-19-5-6-20(27)16(10-19)12-31-24(40)21-14-37(35-33-21)9-7-17(26)13-38-15-22(34-36-38)32-23(39)11-18-4-2-3-8-30-18/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3,(H,31,40)(H,32,39)
• InChIKey: UZBDPUJCUVSGID-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.53
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 159858370) is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4ccccn4)nn3)nn2)c1.

What is the InChIKey of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is UZBDPUJCUVSGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N9O3/c1-25(28,29)41-19-5-6-20(27)16(10-19)12-31-24(40)21-14-37(35-33-21)9-7-17(26)13-38-15-22(34-36-38)32-23(39)11-18-4-2-3-8-30-18/h2-6,8,10,14-15,17H,7,9,11-13H2,1H3,(H,31,40)(H,32,39).

What are the key properties of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 575.53 g/mol, XLogP of 2.93, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 159858370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159858370 — identifiers, structure, computed properties (public domain)

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